4-[bis(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]benzoic acid

Systemtic Name: 4-[bis(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]benzoic acid Openeye Name: 4-[bis(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]benzoic acid CAS Name: 4-[bis(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)methyl]benzoic acid IUPAC Name: 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid Traditional Name: 4-[bis(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)methyl]benzoic acid Formula: C30H28N4O4 MolecularWeight: 508.56772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=C(C=C3)C(=O)O)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=C(C=C3)C(=O)O)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C

InChI

InChI=1S/C30H28N4O4/c1-19-25(28(35)33(31(19)3)23-11-7-5-8-12-23)27(21-15-17-22(18-16-21)30(37)38)26-20(2)32(4)34(29(26)36)24-13-9-6-10-14-24/h5-18,27H,1-4H3,(H,37,38)